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cs.LG2026★ 2 cited
SynRXN: An Open Benchmark and Curated Dataset for Computational Reaction Modeling
Tieu-Long Phan, Nhu-Ngoc Nguyen Song, Peter F. Stadler
We present SynRXN, a unified benchmarking framework and open-data resource for computer-aided synthesis planning (CASP). SynRXN decomposes end-to-end synthesis planning into five t…
cs.LG2025
Prime Implicant Explanations for Reaction Feasibility Prediction
Klaus Weinbauer, Tieu-Long Phan, Peter F. Stadler +2
Machine learning models that predict the feasibility of chemical reactions have become central to automated synthesis planning. Despite their predictive success, these models often…